#------------------------------------------------------------------------------ #$Date: 2016-04-03 00:01:32 +0300 (Sun, 03 Apr 2016) $ #$Revision: 180944 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/24/2202431.hkl $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/. The original data for this entry # were provided by IUCr Journals, http://journals.iucr.org/. # # The file may be used within the scientific community so long as # proper attribution is given to the journal article from which the # data were obtained. # data_2202431_Fobs loop_ _publ_author_name 'Ocando-Mavarez, Edgar' 'Ascanio, Juli\'an' 'Gonz\'alez, Teresa' 'Atencio, Reinaldo' 'Rosales, Merl\'in' 'Silva, Ninoska' _publ_section_title ; (Acetylacetonato)carbonyl[diallyl(tert-butyl)phosphine]rhodium(I) ; _journal_issue 8 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m633 _journal_page_last m635 _journal_volume 59 _journal_year 2003 _space_group_IT_number 19 _symmetry_space_group_name_Hall 'P 2ac 2ab' _symmetry_space_group_name_H-M 'P 21 21 21' _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 11.9700 _cell_length_b 12.2698 _cell_length_c 12.7579 _exptl_crystal_F_000 824.00 _reflns_d_resolution_high 0.8416 _cod_data_source_file cf6271Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' p2121 in P2(1)2(1)2(1)' _shelx_refln_list_code 4 _shelx_f_calc_maximum 213.04 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y, z+1/2' '-x, y+1/2, -z+1/2' 'x+1/2, -y+1/2, -z' loop_ _refln_index_h _refln_index_k _refln_index_l _refln_F_squared_calc _refln_F_squared_meas _refln_F_squared_sigma _refln_observed_status 2 0 0 7755.78 7822.93 39.09 o 4 0 0 2549.09 2415.28 21.45 o 6 0 0 12587.69 12510.72 71.94 o 8 0 0 7585.07 7905.14 58.07 o 10 0 0 250.49 272.93 16.45 o 12 0 0 1058.34 1046.92 27.64 o 14 0 0 144.53 183.83 20.49 o 1 1 0 11314.34 10945.52 49.79 o 2 1 0 2100.98 1940.72 14.95 o 3 1 0 7064.89 7189.16 40.38 o 4 1 0 1.44 -6.88 6.88 o 5 1 0 4.26 12.96 7.37 o 6 1 0 2654.66 3046.03 29.03 o 7 1 0 3609.57 3676.58 34.73 o 8 1 0 618.91 585.48 16.51 o 9 1 0 4655.36 4853.89 46.56 o 10 1 0 405.45 405.04 18.07 o 11 1 0 189.97 172.22 16.56 o 12 1 0 256.51 249.27 18.01 o 13 1 0 972.98 998.16 29.14 o 14 1 0 241.49 253.57 21.94 o 0 2 0 18539.89 18229.96 81.35 o 1 2 0 10889.48 10565.33 51.03 o 2 2 0 1360.91 1340.93 13.93 o 3 2 0 89.26 109.53 8.01 o 4 2 0 1541.19 1462.18 17.31 o 5 2 0 2561.84 2438.88 24.30 o 6 2 0 4432.36 4349.65 36.19 o 7 2 0 1576.73 1556.00 22.58 o 8 2 0 344.03 315.51 14.36 o 9 2 0 583.01 615.59 19.41 o 10 2 0 1901.89 1969.16 31.56 o 11 2 0 467.77 458.70 20.11 o 12 2 0 2150.52 2216.39 38.28 o 13 2 0 0.34 4.30 16.02 o 14 2 0 174.26 169.32 19.89 o 1 3 0 1667.89 1651.55 15.97 o 2 3 0 8933.35 9109.66 49.68 o 3 3 0 30703.07 28866.91 133.45 o 4 3 0 11504.69 11947.07 67.37 o 5 3 0 8507.29 8442.01 53.98 o 6 3 0 58.85 94.85 9.57 o 7 3 0 184.15 164.91 11.45 o 8 3 0 352.63 349.66 14.73 o 9 3 0 2671.07 2747.99 35.06 o 10 3 0 1780.61 1808.45 31.24 o 11 3 0 908.77 970.52 25.54 o 12 3 0 136.25 152.86 17.90 o 13 3 0 4.22 7.04 16.35 o 0 4 0 178.09 149.37 8.39 o 1 4 0 907.51 848.65 9.39 o 2 4 0 1920.02 1904.48 13.88 o 3 4 0 1282.59 1285.78 12.17 o 4 4 0 156.44 157.11 6.97 o 5 4 0 4092.33 3990.51 24.75 o 6 4 0 1763.12 1624.29 16.56 o 7 4 0 1576.72 1530.58 16.95 o 8 4 0 10.42 20.51 7.71 o 9 4 0 79.76 97.44 9.42 o 10 4 0 517.91 510.81 14.11 o 11 4 0 2264.81 2279.67 36.99 o 12 4 0 922.25 920.35 27.96 o 13 4 0 249.63 262.39 20.97 o 1 5 0 2.88 4.78 5.09 o 2 5 0 10885.48 10387.11 57.96 o 3 5 0 4485.82 4387.61 55.92 o 4 5 0 8372.43 8050.04 87.05 o 5 5 0 18.33 16.36 6.47 o 6 5 0 32.40 20.30 7.17 o 7 5 0 80.15 81.98 8.39 o 8 5 0 1586.96 1568.65 19.19 o 9 5 0 596.47 641.58 28.79 o 10 5 0 1631.88 1576.73 21.18 o 11 5 0 40.91 39.79 15.43 o 12 5 0 4.75 -4.30 16.13 o 13 5 0 63.23 108.18 16.67 o 0 6 0 2330.16 2341.18 24.84 o 1 6 0 2843.49 2719.20 52.69 o 2 6 0 810.69 851.20 11.58 o 3 6 0 43.47 39.52 6.52 o 4 6 0 906.90 886.18 23.79 o 5 6 0 7663.53 7631.39 39.65 o 6 6 0 415.21 431.05 11.32 o 7 6 0 2907.00 2908.75 25.51 o 8 6 0 289.01 285.92 17.66 o 9 6 0 137.67 157.95 12.23 o 10 6 0 75.44 70.29 11.20 o 11 6 0 842.51 825.78 26.24 o 12 6 0 63.79 100.71 16.83 o 1 7 0 368.89 329.33 13.23 o 2 7 0 5321.67 5144.05 32.21 o 3 7 0 57.62 60.01 7.35 o 4 7 0 4079.13 3954.48 55.92 o 5 7 0 868.81 856.40 14.18 o 6 7 0 113.53 106.40 9.39 o 7 7 0 36.33 27.08 9.53 o 8 7 0 3455.59 3328.10 29.84 o 9 7 0 7.61 -2.96 13.74 o 10 7 0 737.87 748.74 17.61 o 11 7 0 3.15 -0.27 16.72 o 12 7 0 41.16 63.23 16.99 o 0 8 0 25.43 23.28 10.05 o 1 8 0 7433.21 7546.20 57.24 o 2 8 0 92.51 88.22 7.93 o 3 8 0 147.75 152.79 25.89 o 4 8 0 1.10 5.33 8.06 o 5 8 0 3968.20 3889.70 83.21 o 6 8 0 274.23 295.02 11.58 o 7 8 0 3960.98 3966.67 32.47 o 8 8 0 6.75 1.08 10.48 o 9 8 0 15.62 7.47 10.74 o 10 8 0 128.74 121.28 12.35 o 11 8 0 169.41 160.28 20.65 o 1 9 0 389.93 401.06 11.50 o 2 9 0 1545.64 1540.90 18.70 o 3 9 0 40.66 51.09 8.67 o 4 9 0 560.63 572.40 33.79 o 5 9 0 10.94 7.48 9.14 o 6 9 0 18.61 19.76 16.43 o 7 9 0 400.55 411.16 18.71 o 8 9 0 1732.80 1691.66 30.43 o 9 9 0 552.80 561.79 16.31 o 10 9 0 493.58 522.12 16.99 o 11 9 0 26.98 48.98 17.37 o 0 10 0 2929.22 2955.54 37.69 o 1 10 0 1388.92 1409.07 19.20 o 2 10 0 1435.57 1432.91 19.14 o 3 10 0 81.05 95.23 9.74 o 4 10 0 386.42 327.05 13.02 o 5 10 0 806.23 808.92 22.29 o 6 10 0 910.19 943.67 27.88 o 7 10 0 1264.38 1253.76 41.70 o 8 10 0 167.28 175.11 13.67 o 9 10 0 7.28 32.05 11.19 o 10 10 0 23.99 14.53 12.09 o 1 11 0 497.18 500.48 13.97 o 2 11 0 855.22 893.58 26.91 o 3 11 0 1216.17 1215.30 19.78 o 4 11 0 1229.17 1225.54 20.09 o 5 11 0 105.64 114.31 11.44 o 6 11 0 64.28 79.43 11.22 o 7 11 0 234.37 211.15 13.71 o 8 11 0 113.07 103.66 12.75 o 9 11 0 466.67 486.68 48.93 o 0 12 0 851.96 885.51 25.11 o 1 12 0 4.31 -8.91 10.21 o 2 12 0 178.45 182.55 12.07 o 3 12 0 3.61 -7.91 10.92 o 4 12 0 431.53 435.95 14.97 o 5 12 0 90.79 112.24 14.25 o 6 12 0 465.72 470.88 16.27 o 7 12 0 30.97 36.44 25.89 o 8 12 0 15.33 29.13 14.87 o 1 13 0 357.97 376.65 31.24 o 2 13 0 23.50 43.62 11.53 o 3 13 0 1583.32 1573.67 24.54 o 4 13 0 188.92 196.42 13.70 o 5 13 0 503.91 512.31 17.28 o 6 13 0 8.68 2.35 11.71 o 0 14 0 414.20 417.89 22.80 o 1 14 0 33.31 33.14 21.43 o 2 14 0 120.60 125.75 13.36 o 3 14 0 76.94 96.11 17.15 o 1 0 1 31162.00 28878.47 122.27 o 2 0 1 2768.33 2800.47 18.66 o 3 0 1 2295.41 2353.55 19.41 o 4 0 1 997.24 986.22 14.36 o 5 0 1 5567.98 5559.38 38.66 o 6 0 1 925.88 913.47 16.29 o 7 0 1 6741.45 6806.00 50.11 o 8 0 1 4518.59 4633.81 42.15 o 9 0 1 189.85 187.97 14.57 o 10 0 1 1019.58 1041.39 24.36 o 11 0 1 233.55 214.75 17.04 o 12 0 1 22.27 15.38 14.46 o 13 0 1 425.80 428.05 22.15 o 14 0 1 764.55 802.22 28.71 o 0 1 1 3579.88 3677.49 20.06 o 1 1 1 13243.92 12912.37 59.25 o 2 1 1 5823.92 5837.58 32.53 o 3 1 1 2116.61 2107.77 18.60 o 4 1 1 3514.68 3415.15 26.62 o 5 1 1 1610.05 1567.35 19.03 o 6 1 1 1146.67 1146.93 18.28 o 7 1 1 5411.79 5320.06 43.07 o 8 1 1 2537.83 2592.17 31.13 o 9 1 1 224.09 248.14 14.95 o 10 1 1 1051.26 1089.67 24.68 o 11 1 1 641.44 674.15 22.21 o 12 1 1 58.14 69.85 15.75 o 13 1 1 656.96 686.25 26.13 o 14 1 1 466.27 503.11 25.92 o 0 2 1 17122.50 16999.47 77.48 o 1 2 1 1501.92 1587.89 14.25 o 2 2 1 7108.72 7126.19 40.38 o 3 2 1 4782.41 4750.17 32.15 o 4 2 1 7847.66 7829.97 47.42 o 5 2 1 4275.75 4029.46 32.48 o 6 2 1 760.38 752.65 15.75 o 7 2 1 2669.85 2612.55 29.14 o 8 2 1 2908.42 2889.35 33.01 o 9 2 1 825.41 847.93 21.29 o 10 2 1 646.72 678.66 20.70 o 11 2 1 859.86 928.31 24.52 o 12 2 1 127.60 128.83 17.74 o 13 2 1 556.41 539.30 24.36 o 14 2 1 239.53 239.16 21.99 o 0 3 1 108.63 137.81 7.80 o 1 3 1 10318.02 10758.68 55.97 o 2 3 1 12519.47 12093.30 48.47 o 3 3 1 3876.80 3997.09 30.54 o 4 3 1 15089.42 15661.33 83.34 o 5 3 1 4471.45 4455.84 36.29 o 6 3 1 1910.16 1833.72 23.55 o 7 3 1 972.35 983.10 19.30 o 8 3 1 1847.63 1796.46 26.62 o 9 3 1 773.93 780.18 20.54 o 10 3 1 951.36 976.81 24.14 o 11 3 1 865.57 839.27 25.22 o 12 3 1 334.70 360.52 20.43 o 13 3 1 557.24 551.56 24.41 o -13 4 1 300.52 299.49 22.10 o -12 4 1 771.48 792.33 25.92 o -11 4 1 485.04 477.19 21.24 o -10 4 1 860.79 856.21 22.39 o -9 4 1 1791.84 1765.76 20.82 o -8 4 1 712.78 708.41 13.34 o -7 4 1 1215.17 1285.62 15.87 o -6 4 1 2407.94 2289.63 42.32 o -5 4 1 4129.64 4219.88 82.75 o -4 4 1 4568.70 4413.12 71.65 o -3 4 1 13760.28 14133.73 107.64 o -2 4 1 4029.89 4019.75 26.99 o -1 4 1 964.77 965.69 24.30 o 0 4 1 1640.18 1531.10 21.27 o 1 4 1 1066.09 1110.88 17.77 o 2 4 1 4048.94 4086.41 21.71 o 3 4 1 13472.62 13943.40 53.07 o 4 4 1 4472.75 4347.20 24.87 o 5 4 1 4117.70 4199.81 61.73 o 6 4 1 2386.11 2323.79 19.67 o 7 4 1 1197.74 1254.42 15.72 o 8 4 1 653.90 657.24 12.83 o 9 4 1 1897.40 1841.11 21.29 o 10 4 1 863.41 841.90 21.86 o 11 4 1 459.09 459.40 20.75 o 12 4 1 767.60 700.55 26.24 o 13 4 1 293.42 286.64 20.92 o -13 5 1 82.39 95.44 18.71 o -12 5 1 554.31 582.80 24.68 o -11 5 1 386.01 377.40 21.40 o -10 5 1 533.63 520.96 14.71 o -9 5 1 952.98 929.14 23.52 o -8 5 1 660.86 664.61 21.75 o -7 5 1 708.55 702.12 16.35 o -6 5 1 2641.65 2665.37 45.38 o -5 5 1 2456.02 2439.32 24.81 o -4 5 1 3170.53 3176.16 37.75 o -3 5 1 12667.45 12395.57 195.13 o -2 5 1 1021.52 1108.19 14.84 o -1 5 1 1341.75 1311.72 34.71 o 0 5 1 1610.57 1686.76 13.80 o 1 5 1 1349.39 1301.69 12.32 o 2 5 1 942.07 1043.57 11.60 o 3 5 1 12656.77 12423.21 50.38 o 4 5 1 3218.22 3275.30 41.13 o 5 5 1 2457.84 2385.10 19.78 o 6 5 1 2648.78 2732.22 22.49 o 7 5 1 663.36 667.27 13.06 o 8 5 1 686.50 674.82 14.04 o 9 5 1 935.66 908.64 16.42 o 10 5 1 544.94 533.01 24.09 o 11 5 1 385.04 386.43 20.11 o 12 5 1 567.04 526.66 23.87 o 13 5 1 89.54 89.52 18.44 o -12 6 1 635.50 663.66 25.43 o -11 6 1 142.57 137.06 16.88 o -10 6 1 403.70 401.04 20.51 o -9 6 1 1419.70 1410.98 29.22 o -8 6 1 84.60 95.43 9.56 o -7 6 1 904.46 942.74 15.63 o -6 6 1 3153.50 3073.28 30.00 o -5 6 1 1572.14 1579.54 32.53 o -4 6 1 2276.65 2247.50 27.83 o -3 6 1 4865.68 4949.14 34.25 o -2 6 1 2462.33 2584.89 21.83 o -1 6 1 1279.70 1208.64 13.13 o 0 6 1 1772.06 1755.71 15.34 o 1 6 1 1213.90 1155.93 12.74 o 2 6 1 2435.95 2566.27 19.11 o 3 6 1 4715.64 4808.67 28.02 o 4 6 1 2309.58 2248.27 19.24 o 5 6 1 1582.59 1572.51 17.50 o 6 6 1 3205.91 3148.15 25.22 o 7 6 1 859.45 923.88 23.66 o 8 6 1 85.14 104.80 10.60 o 9 6 1 1385.08 1373.35 20.19 o 10 6 1 422.41 419.33 14.17 o 11 6 1 128.17 123.83 17.64 o 12 6 1 617.91 626.83 25.00 o -12 7 1 435.72 401.38 23.66 o -11 7 1 50.00 34.04 16.72 o -10 7 1 62.58 50.06 11.25 o -9 7 1 1645.46 1557.66 21.86 o -8 7 1 535.25 537.54 14.45 o -7 7 1 549.16 546.61 13.88 o -6 7 1 3566.24 3572.05 27.98 o -5 7 1 161.33 141.04 8.78 o -4 7 1 1556.08 1577.90 17.03 o -3 7 1 3756.84 3776.58 25.72 o -2 7 1 1646.80 1582.38 18.93 o -1 7 1 584.48 565.93 10.64 o 0 7 1 3750.51 3614.47 24.18 o 1 7 1 550.25 545.78 16.45 o 2 7 1 1619.71 1527.90 15.99 o 3 7 1 3816.98 3892.50 83.29 o 4 7 1 1626.99 1624.64 17.66 o 5 7 1 175.20 141.47 9.30 o 6 7 1 3606.19 3549.84 28.22 o 7 7 1 558.83 597.30 18.85 o 8 7 1 525.02 519.95 19.36 o 9 7 1 1684.96 1613.21 22.74 o 10 7 1 49.76 64.74 10.87 o 11 7 1 50.12 56.83 16.40 o 12 7 1 461.37 451.55 23.82 o -11 8 1 21.59 2.58 17.74 o -10 8 1 11.74 -1.52 14.09 o -9 8 1 887.17 871.16 19.03 o -8 8 1 876.57 824.12 45.19 o -7 8 1 769.29 743.85 22.72 o -6 8 1 1739.96 1713.09 57.10 o -5 8 1 236.56 222.32 18.25 o -4 8 1 547.47 582.96 14.44 o -3 8 1 881.09 827.37 26.83 o -2 8 1 1651.97 1653.60 17.68 o -1 8 1 725.83 688.40 13.82 o 0 8 1 5105.73 5185.22 31.67 o 1 8 1 699.43 694.36 12.20 o 2 8 1 1667.12 1636.98 17.75 o 3 8 1 948.24 906.02 30.41 o 4 8 1 553.89 570.85 12.57 o 5 8 1 202.36 206.21 10.34 o 6 8 1 1709.38 1655.14 28.74 o 7 8 1 766.41 727.75 15.79 o 8 8 1 884.14 838.88 24.44 o 9 8 1 867.77 848.90 24.52 o 10 8 1 9.92 17.34 10.70 o 11 8 1 22.84 17.53 17.15 o -11 9 1 60.28 43.34 17.64 o -10 9 1 34.06 36.00 11.67 o -9 9 1 683.84 645.21 17.53 o -8 9 1 766.86 758.30 44.31 o -7 9 1 301.95 301.78 22.82 o -6 9 1 1201.54 1198.36 18.91 o -5 9 1 206.98 219.30 11.27 o -4 9 1 289.28 305.88 11.40 o -3 9 1 949.60 940.82 31.86 o -2 9 1 291.97 286.30 10.99 o -1 9 1 1266.12 1261.98 16.94 o 0 9 1 3015.23 3009.83 25.19 o 1 9 1 1254.64 1244.30 16.84 o 2 9 1 310.05 323.42 19.09 o 3 9 1 896.55 918.68 23.04 o 4 9 1 273.63 248.81 11.38 o 5 9 1 221.40 254.56 11.45 o 6 9 1 1194.72 1234.98 19.25 o 7 9 1 294.48 288.06 21.18 o 8 9 1 762.38 735.27 27.99 o 9 9 1 676.25 675.97 17.40 o 10 9 1 29.21 47.16 11.46 o 11 9 1 55.92 20.11 18.98 o -10 10 1 151.49 136.45 14.09 o -9 10 1 304.47 295.40 14.67 o -8 10 1 451.33 423.42 15.55 o -7 10 1 405.92 395.98 14.03 o -6 10 1 456.39 457.67 14.33 o -5 10 1 619.17 644.22 15.24 o -4 10 1 363.16 335.00 12.84 o -3 10 1 1102.19 1158.37 17.92 o -2 10 1 248.57 240.30 15.94 o -1 10 1 1882.58 1847.46 21.40 o 0 10 1 2156.39 2129.63 74.31 o 1 10 1 1870.49 1855.14 21.54 o 2 10 1 282.41 263.79 11.98 o 3 10 1 1119.35 1172.84 18.13 o 4 10 1 373.42 349.74 19.46 o 5 10 1 631.92 633.94 15.97 o 6 10 1 457.59 471.07 16.37 o 7 10 1 417.55 421.20 14.62 o 8 10 1 448.04 436.84 15.51 o 9 10 1 319.66 332.99 40.62 o 10 10 1 153.57 161.83 15.00 o -9 11 1 146.41 149.79 13.68 o -8 11 1 251.69 245.08 14.14 o -7 11 1 172.37 177.61 12.96 o -6 11 1 181.57 188.81 20.16 o -5 11 1 632.33 640.55 16.61 o -4 11 1 214.08 197.46 17.72 o -3 11 1 668.51 655.97 18.47 o -2 11 1 648.09 626.23 15.40 o -1 11 1 949.71 981.27 17.24 o 0 11 1 319.85 313.51 12.58 o 1 11 1 999.20 996.43 17.79 o 2 11 1 607.85 609.88 15.30 o 3 11 1 650.45 675.03 15.93 o 4 11 1 203.82 204.96 12.19 o 5 11 1 619.73 650.09 16.29 o 6 11 1 180.95 192.56 12.27 o 7 11 1 160.80 177.00 12.49 o 8 11 1 245.50 236.62 13.69 o 9 11 1 149.00 166.00 13.97 o -8 12 1 144.89 148.99 13.82 o -7 12 1 116.90 121.29 12.62 o -6 12 1 39.19 67.84 11.01 o -5 12 1 403.83 426.17 15.47 o -4 12 1 598.92 586.65 17.74 o -3 12 1 197.56 211.38 12.60 o -2 12 1 626.71 632.92 16.48 o -1 12 1 426.68 447.14 14.57 o 0 12 1 349.47 374.44 14.08 o 1 12 1 429.85 472.62 14.62 o 2 12 1 679.10 706.86 16.92 o 3 12 1 185.75 190.68 21.94 o 4 12 1 589.52 619.80 31.64 o 5 12 1 413.45 469.76 23.82 o 6 12 1 36.80 49.22 11.70 o 7 12 1 113.32 98.60 12.87 o 8 12 1 150.36 142.35 13.67 o -6 13 1 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